1-benzyl-4-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperazine

• ChemBase编号: 637833
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-17-20(22-16-27-17)21(26)25-9-7-19(8-10-25)24-13-11-23(12-14-24)15-18-5-3-2-4-6-18/h2-6,16,19H,7-15H2,1H3
• InChIKey: NRMBDRSKFKAUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperazine
• IUPAC传统名: 1-benzyl-4-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]piperazine
• 别名: 1-benzyl-4-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-yl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5135307
• LogD (pH = 7.4): 0.23114389
• Log P: 1.3969401
• 摩尔折射率: 106.5307 cm^3
• 极化性: 40.517433 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4